Materials Literature
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We propose and implement a particularly effective method for calculating the Berry curvature arising from adiabatic evolution of Bloch states in wave vector k space. The method exploits a unique feature of the Korringa-Kohn-Rostoker (KKR) approach to solve the Schrödinger or Dirac equations. Namely, it is based on the…
Enhancement of magnetism of Fe that occurs by alloying with Cr or V is discussed on the basis of first-principles electronic structure calculation. The d states of Fe next to Cr(V) are pushed down to the lower energy side compared to those of pure Fe due to the hybridization with Cr(V) d states, which leads a Co-like…
Ternary tetradymites Bi2Te2S, Bi2Te2Se and Bi2Se2Te are found to be stable, bulk topological insulators via theory, showing band inversion between group V and VI pz orbitals. We identify Bi2Se2Te as a good candidate to study massive Dirac Fermions, with a (111) cleavage-surface-derived Dirac point (DP) isolated in the…
Atomistic simulations are performed to study the nonlinear mechanical behavior of graphene nanoribbons under quasistatic uniaxial tension, emphasizing the effects of edge structures (armchair and zigzag, without and with hydrogen passivation) on elastic modulus and fracture strength. The numerical results are analyzed…
We report on the uptake, toxicity, and degradation of magnetic nanowires by NIH/3T3 mouse fibroblasts. Magnetic nanowires of diameters 200 nm and lengths between 1 and 40 μm are fabricated by controlled assembly of iron oxide (γ-Fe(2)O(3)) nanoparticles. Using optical and electron microscopy, we show that after 24 h i…
We report on the discovery of bulk superconductivity in Ni 0.05 ZrTe 3 at T c = 3.1 K, obtained through Ni intercalation. Superconductivity coexists with charge density wave (CDW) state with T CDW = 41 K. When compared to the parent material ZrTe 3 , the filamentary superconducting transition is substantially increase…
In this work the two experimental dental implant materials FAT and FAW, made of fluoroapatite particles embedded in polymer matrices, and films of the proteins lysozyme, amylase and bovine serum albumin (BSA), adsorbed to the two dental implant materials, were investigated with time-of-flight secondary ion mass spectr…
It has been shown by means of impurity diffusion simulation that ion-implanted boron redistribution at the annealing temperatures 800^{\circ}C and lower is governed by the long-range migration of nonequilibrium impurity interstitials regardless of the methods used for the transient enhanced diffusion suppression. The…
In the present paper, a temperature-dependent meshless numerical framework based on the thermo-related quasi-continuum constitutive model is developed for predicting the thermal mechanical properties of single-walled carbon nanotubes (SWCNTs) at finite temperature. The extended thermal-related higher order Cauchy-Born…
A novel approach for preparing waterborne corrosion protection polyaniline (PANI)-containing coatings was developed. First, conducting polyaniline/partially phosphorylated poly(vinyl alcohol) (PANI/P-PVA) spherical nanoparticles with significant dispersibility in aqueous media were prepared by the chemical oxidative d…
We have developed a new class of plasmonic vesicular nanostructures assembled from amphiphilic gold nanocrystals with mixed polymer brush coatings. One major finding is that the integration of gold nanocrystals (nanoparticles and nanorods) with two types of chemically distinct polymer grafts, which are analogous to bl…
Polymeric nanofibers can be produced using methods such as electrospinning, phase separation, and self-assembly, and the fiber composition, diameter, alignment, degradation, and mechanical properties can be tailored to the intended application. Nanofibers possess unique advantages for tissue engineering. The small dia…
The porous Fe 3 O 4 /carbon core/shell nanorods were fabricated via a three-step process. α-Fe 2 O 3 nanorods were first obtained, and α-Fe 2 O 3 /carbon core/shell nanorods were subsequently fabricated using glucose as a carbon source by a hydrothermal method, in which the thickness of the carbon coating was about 3.…
This paper presents a fundamental solution (FS) based finite element (FE) formulation for analyzing the axisymmetric thermal behavior of composites enhanced with carbon nanofibers (CNFs) or carbon nanotubes (CNTs), which are modeled by a cylindrical representative volume element (RVE). The proposed approach utilizes t…
We report a systematic research on structural, electronic, and transport properties of a variety of graphene nanoribbon (GNR) break junctions, with different widths and edge chiralities. Our extensive molecular dynamics simulations provide insight into a variety of possible geometries of the break junctions that are o…
Colloidal structures in confined nematics offer novel routes for designing complex optical materials with micrometre and submicrometre functionality. In this paper, we review some of our recently assembled colloidal structures that form in confined nematic cells. We present effective elastic binding via nematic distor…
In this report, we investigated the pH dependence of the photoluminescence of CdSe/ZnS quantum dots (QDs). We present experimental results and theoretical analysis of both the blinking behavior of single-QDs as well as the fluorescence intensity time trace from an ensemble of QDs in agarose gel fibers at different pH…
Many have sought to take advantage of carbon nanotubes for the fabrication of multifunctional thin films. However, before these carbon-nanotube-based films can be used for these intended functionalities, a complete understanding of the mechanical properties is crucial. While most studies have focused on characterizing…
Abstract In this study, the effect of oil fly ash (OFA), a by‐product of oil fuel power plants, on the rheological and morphological behavior of low‐density polyethylene (LDPE) is investigated. As received and acid‐functionalized OFA (COOH‐OFA) are used to examine the effect of surface modification of OFA on polymer–f…
Natural fibres and their composites have significant untapped potential for product designers and are widely recognized as having good sustainability credentials. Nevertheless, applications for these materials are stifled because of low esteem and a generally low perceived quality compared with conventional materials…